GENERAL INFO
| Title: | /AB-DB Lipo-glyco-peptides - Vancomycin +1 Lipo-glyco-peptides - Vancomycin +1 elec-pot |
| Browse item: | https://iochem-bd.bsc.es:443/browse/handle/100/500233 |
| Program: | Gaussian 16 ES64L-G16RevA.03 |
| Author: | Hospital Gasch, Adam: Malloci, Giuliano: Gervasoni, Silvia |
| Formula: | C66H76Cl2N9O24 |
| Calculation type: | Single point Structure |
| Method(s): | #B3LYP |
MOLECULAR INFO
| Charge / Multiplicity: | 1 1 |
JOB |
Energies
| Energy | Value | Units |
|---|---|---|
| SCF Done: | -5779.09074356 | Eh |
| Energy | Value | Units |
|---|---|---|
| HF | -5779.0907436 | Eh |
Mulliken charges
Dipole moment (Debye)
Dipole moment
| X | Y | Z | Total |
|---|---|---|---|
| -54.6156 | 4.4813 | -15.8427 | 57.0433 |
Quadrupole moment
| XX | YY | ZZ | XY | XZ | YZ |
|---|---|---|---|---|---|
| -547.9307 | -355.6838 | -504.5060 | 215.9377 | 41.6636 | 24.8171 |
Report data
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